3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELLog Kow = 2.78

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL - Defined endpoint: Adsorption coefficient (Koc).- Unambiguous algorithm: log Koc = 0.52*log Kow + 1.02- Defined domain of applicability: The applicability domain of the sorption models developed by Sabljic and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of non hydrophobics.- Appropriate measures of goodness-of-fit and robustness and predictivity: n (number of data) = 390; R² (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.- QMRF not developped- Reference: Sabjlic and al. 1995. Overview of Structure-Activity Relationships for Environmental Endpoints, Part 1: General outline and procedure Report of the EU-DG-XII Project QSAR for Predicting Fate and Effects of Chemicals in the Environment, Contract # EVSV-CT92-0211, July 1995.

5. APPLICABILITY DOMAINThe substance is within the domain of this class-specific model based on its log Kow value comprised in the range from -2 to 8.

6. ADEQUACY OF THE RESULT The prediction can be used for risk assessment.

Reason / purpose:

reference to same study

Reason / purpose:

reference to other study

Guideline:

other:

Version / remarks:

REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Sabjlic and al. 1995. Overview of Structure-Activity Relationships for Environmental Endpoints, Part 1: General outline and procedure Report of the EU-DG-XII Project QSAR for Predicting Fate and Effects of Chemicals in the Environment, Contract # EVSV-CT92-0211, July 1995.

GLP compliance:

no

Remarks:

calculated results

Type of method:

other: QSAR data

Specific details on test material used for the study:

log Kow = 2.78

Key result

Type:

Koc

Value:

292 L/kg

Remarks on result:

other: for Terpineol multi-constituent

Validity criteria fulfilled:

yes

Conclusions:

The Koc of terpineol multicconstituent predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic susbtances is 292 L/kg.

Executive summary:

The Koc of terpineol multiconstituent has been predicted by calculations from log Kow using equations of Sabljic and Güsten (1995) for non hydrophobic susbtances.

Terpinolene is an impurity of multiconstituent substance TERPINEOL MULTICONSTITUENT. Data on terpinolene are used as worst case data, in comparison with the main constituents of TERPINEOL MULTICONSTITUENT.

Reason / purpose:

read-across source

Type:

log Koc

Value:

3.049 dimensionless

Remarks on result:

other: MCI approach, KOCWIN v2.00

Type:

Koc

Remarks:

(L/kg)

Value:

1 120 L/kg

Remarks on result:

other: MCI approach, KOCWIN v2.00

Details on results (HPLC method):

no data

Adsorption and desorption constants:

not applicable

Recovery of test material:

not applicable

Concentration of test substance at end of adsorption equilibration period:

not applicable

Concentration of test substance at end of desorption equilibration period:

not applicable

Details on results (Batch equilibrium method):

not applicable

Statistics:

not applicable

Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.

Validity criteria fulfilled:

yes

Conclusions:

Koc value of terpinolene monoconstituent (CAS 586-62-9) is 1120 L/kg. The substance is considered not mobile in soil.

Executive summary:

Koc value of terpinolene monoconstituent (CAS 586-62-9) was assessed by using the KOCWIN v2.00 software.

Gamma-terpineol is one of the main constituents of multiconstituent substance TERPINEOL MULTICONSTITUENT. Therefore, data on gamma-terpineol can be used for extrapolation to TERPINEOL MULTICONSTITUENT.

Reason / purpose:

read-across source

Specific details on test material used for the study:

SMILES: CC(C)=C1CCC(C)(O)CC1

Key result

Type:

Koc

Value:

78.42 L/kg

Remarks on result:

other: Gamma Terpineol, MCI approach, KOCWIN v2.00

Validity criteria fulfilled:

yes

Conclusions:

The Koc of gamma-terpineol predicted from log Kow is 78.42 L/kg.

Executive summary:

The Koc of gamma-terpineol was predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

Alpha-terpineol is one of the main constituents of multiconstituent substance TERPINEOL MULTICONSTITUENT. Therefore, data on alpha-terpineol can be used for extrapolation to TERPINEOL MULTICONSTITUENT.

Additional information

This geometric mean value is considered as the endpoint defining the substance potential for adsorption and can be used as input parameter for environmental risk assessment.

Estimation of Koc with MCI method:

Koc of constituents of terpineol multiconstituent were estimated using MCI method. These QSAR values were gathered to obtain the Koc of terpineol mutliconstituent. The composition of the substance was taken into account and Koc of terpineol multiconstituent was derived using a ponderate mean based on constituent/impurity contribution. The result is used as key value for chemical assessment.

Constituent/Impurity

Distribution %*

Koc L/Kg ( MCI method)

Constituent contribution**

(-)-alpha-terpineol & (+)-alpha-terpineol

62

77.25

47.90

gamma-terpineol

10

78.42

7.84

trans-beta-terpineol and cis-beta-terpineol

5.1

78.42

4.00

terpinolene

9

1120

100.80

terpineol multiconstituent

100

186.45

* Sum of the five molecules considered as 100%

** Constituent contribution = predicted log Kow x % of the substance

Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.

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